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    JCC
    2007
    76views more  JCC 2007»
    Valence bond theory for chemical dynamics
    13 years 11 months ago
    Valence bond theory for chemical dynamics
    Download  static.msi.umn.edu
    : This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to e...
    Donald G. Truhlar
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    JCC
    2007
    60views more  JCC 2007»
    Correlated ab initio quantum chemical calculations of di- and trisaccharide conformations
    13 years 11 months ago
    Correlated ab initio quantum chemical calculations of di- and trisaccharide conformations
    Download  chem.hamilton.edu
    Ian R. Gould, Hoda Abdel-Aal Bettley, Richard A. B...
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    JCC
    2007
    59views more  JCC 2007»
    Accelerating molecular modeling applications with graphics processors
    13 years 11 months ago
    Accelerating molecular modeling applications with graphics processors
    Download  www.ks.uiuc.edu
    John E. Stone, James C. Phillips, Peter L. Freddol...
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    JCC
    2007
    121views more  JCC 2007»
    Speeding up parallel GROMACS on high-latency networks
    13 years 11 months ago
    Speeding up parallel GROMACS on high-latency networks
    Download  www.mpibpc.mpg.de
    : We investigate the parallel scaling of the GROMACS molecular dynamics code on Ethernet Beowulf clusters and what prerequisites are necessary for decent scaling even on such clust...
    Carsten Kutzner, David van der Spoel, Martin Fechn...
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    JCC
    2007
    79views more  JCC 2007»
    Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations
    13 years 11 months ago
    Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations
    Download  rsc.anu.edu.au
    Abstract: A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with HartreeFock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capab...
    H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. ...
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    JCC
    2007
    127views more  JCC 2007»
    Prediction of GFP spectral properties using artificial neural network
    13 years 11 months ago
    Prediction of GFP spectral properties using artificial neural network
    Download  www.scisoc.or.th
    Abstract: In this study, we applied artificial neural network, implementing the backpropagation algorithm, for the prediction of the excitation and emission maxima of green fluores...
    Chanin Nantasenamat, Chartchalerm Isarankura-Na-Ay...
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    JCC
    2007
    78views more  JCC 2007»
    Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
    13 years 11 months ago
    Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
    Download  www.teokem.lu.se
    Pär Söderhjelm, J. W. Krogh, Gunnar Karl...
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